Senior Computational Chemist

Company Overview: Terray Therapeutics is a venture-backed biotechnology company led by pioneers and long-time leaders in artificial intelligence, synthetic chemistry, automation, and nanotechnology. We’re generating chemical data purpose-built to propel drug discovery into the information age — and we’re doing it on a larger scale and faster than has ever before been possible.

Our closed loop system generates precise chemical datasets at unrivaled scale that work seamlessly with AI to systematically map biochemical interactions between small molecules and causes of disease. Iterative cycles of virtual molecular design and experimentation power AI and machine learning models, which in turn guide the next cycle of design. With a chemistry engine that measures billions of interactions daily and becomes increasingly precise with every cycle, we can answer an unprecedented array of questions — deriving insights that enable us to predictably create drugs for patients in need.

Position Summary: Terray is currently seeking a motivated, creative, and experienced computational chemist. As an integral member of our Computational and Data Sciences (CDS) team, the candidate will be responsible for developing and applying state-of-the-art physics-based and machine learning approaches to accelerate the design of small molecules at all stages of the drug discovery pipeline.

The core responsibilities of this position are:

• Work with medicinal chemists to design small molecules using in-house, high-throughput computational tools and data from our proprietary screening platform
• Develop a high-throughput conformational analysis pipeline (conformer generation + quantum-mechanics- (QM) and semi-empirical QM-based optimization/energies)
• Work with machine learning scientists to develop structure-based machine learning models for predicting small molecule affinity and activity
• Develop a high-throughput protein-ligand binding pipeline (pose/conformer generation, docking, force-field- and SEQM-based optimization/energies)
• Work with machine learning scientists to develop and test 3D molecular features

Experience and Qualifications: Part of Terray’s success is nurtured by a hands-on work environment where everyone is accountable, vested in a vision of excellence, and actively taking part in the success of the business. Terray supports a positive work environment where employees can feel engaged, recognized and empowered to be creative.

Required Qualifications:

• BS/MS/PhD in Computer Science, Applied Math, Computational Chemistry, or related quantitative field
• Highly proficient in Python and the PyData stack (numpy, pandas, scipy, scikit-learn, etc.)
• Proficiency in Linux environment, experience with database languages, and experience with version control practices and tools
• Familiar with AWS cloud resources
• Experience with at least one computational chemistry simulation suite (Schrodinger, MOE, etc.)
• Experience with RDKit and at least one docking software (AutoDock Vina, rDock, etc.)
• Experience with at least one quantum chemistry software package (Gaussian, Q-Chem, pyscf, etc.)
• Familiarity with scikit-learn, XGBoost, and PyTorch is a plus

Compensation Details: $130,000-$250,000 (annually) depending on seniority; participation in the Company's option plan; 3% 401K contribution; full benefits